Information card for entry 7041487

Structure parameters

• Formula: C39 H49 Cl Co2 N4
• Calculated formula: C39 H49 Cl Co2 N4
• SMILES: [Co]12345[Co]67([Cl]1)([n]1c8[n]3c(C(=[N]2c2c(cccc2C(C)C)C(C)C)C)ccc8ccc1C(=[N]6c1c(cccc1C(C)C)C(C)C)C)[CH]5(=[CH2]4)C7
• Title of publication: Dinuclear oxidative addition reactions using an isostructural series of Ni2, Co2, and Fe2 complexes.
• Authors of publication: Behlen, Michael J.; Zhou, You-Yun; Steiman, Talia J.; Pal, Sudipta; Hartline, Douglas R.; Zeller, Matthias; Uyeda, Christopher
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5493 - 5497
• a: 8.791 ± 0.0004 Å
• b: 45.9431 ± 0.0019 Å
• c: 9.9343 ± 0.0004 Å
• α: 90°
• β: 115.797 ± 0.003°
• γ: 90°
• Cell volume: 3612.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No